4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 508035
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O3/c1-15-5-7-17(8-6-15)19-23-13-18(20(26)24-19)21(27)25(10-11-28-2)14-16-4-3-9-22-12-16/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,24,26)
• InChIKey: TVASXIGZUVKWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.781566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4438088
• LogD (pH = 7.4): 3.5154448
• Log P: 3.516648
• 摩尔折射率: 117.84 cm^3
• 极化性: 40.773846 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.77
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 7